3-(fluoromethyl)-N-(4-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

C16H16FN3O4S — CID 11360541

IUPAC3-(fluoromethyl)-N-(4-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
SMILESO=[N+]([O-])c1ccc(NS(=O)(=O)c2ccc3c(c2)CNC(CF)C3)cc1
InChIInChI=1S/C16H16FN3O4S/c17-9-14-7-11-1-6-16(8-12(11)10-18-14)25(23,24)19-13-2-4-15(5-3-13)20(21)22/h1-6,8,14,18-19H,7,9-10H2
InChIKeyFWEQVNUHWLTAQJ-UHFFFAOYSA-N
MW365.39 g/mol
LogP2.38
Rot. Bonds5

About 3-(fluoromethyl)-N-(4-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

3-(fluoromethyl)-N-(4-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide (PubChem CID 11360541) has the molecular formula C16H16FN3O4S and a molecular weight of 365.39 g/mol. Its IUPAC name is 3-(fluoromethyl)-N-(4-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide.

Molecular Properties

Compound Name3-(fluoromethyl)-N-(4-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
PubChem CID11360541
Molecular FormulaC16H16FN3O4S
Molecular Weight365.39 g/mol
Exact Mass365.08
IUPAC Name3-(fluoromethyl)-N-(4-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
SMILESO=[N+]([O-])c1ccc(NS(=O)(=O)c2ccc3c(c2)CNC(CF)C3)cc1
InChIInChI=1S/C16H16FN3O4S/c17-9-14-7-11-1-6-16(8-12(11)10-18-14)25(23,24)19-13-2-4-15(5-3-13)20(21)22/h1-6,8,14,18-19H,7,9-10H2
InChIKeyFWEQVNUHWLTAQJ-UHFFFAOYSA-N
XLogP2.38
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-N-(4-chlorophenyl)-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 10784360
(3R)-3-(fluoromethyl)-N-methyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 100950997
(3R)-N-ethyl-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 11312887
3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 10399576
N-butyl-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrochloride
CID 11450546
N-[2-(4-nitroanilino)ethyl]-2,3-dihydro-1H-indene-5-sulfonamide
CID 9032452
N-[4-amino-3-(trifluoromethyl)phenyl]-4-nitrobenzenesulfonamide
CID 162644046
N-ethyl-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 2225731
4-ethyl-N-(4-nitrophenyl)benzenesulfonamide
CID 22774107
N-butyl-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 4294887
N-(4-bromophenyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 12606928
N-(4-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrochloride
CID 12606923

Frequently Asked Questions

What is the IUPAC name of 3-(fluoromethyl)-N-(4-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide?
The IUPAC name of 3-(fluoromethyl)-N-(4-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide (CID 11360541) is 3-(fluoromethyl)-N-(4-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide.
What is the SMILES notation for 3-(fluoromethyl)-N-(4-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide?
The canonical SMILES for 3-(fluoromethyl)-N-(4-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide is O=[N+]([O-])c1ccc(NS(=O)(=O)c2ccc3c(c2)CNC(CF)C3)cc1.
What is the InChIKey of 3-(fluoromethyl)-N-(4-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide?
The InChIKey is FWEQVNUHWLTAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O4S/c17-9-14-7-11-1-6-16(8-12(11)10-18-14)25(23,24)19-13-2-4-15(5-3-13)20(21)22/h1-6,8,14,18-19H,7,9-10H2.
What are the key properties of 3-(fluoromethyl)-N-(4-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide?
3-(fluoromethyl)-N-(4-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide has a molecular weight of 365.39 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(fluoromethyl)-N-(4-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide is sourced from PubChem (CID 11360541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).